Abstract

Density functional theory calculations are used to investigate thermal water decomposition over the close-packed (111), stepped (211), and open (100) facets of transition metal surfaces. A descriptor-based approach is used to determine that the (211) facet leads to the highest possible rates. A range of 96 binary alloys were screened for their potential activity and a rate control analysis was performed to assess how the overall rate could be improved.

Notes

Acknowledgments

The authors thank the US Department of Energy, Office of Basic Energy Sciences.

Author contributions

This Project was carried out as part of the course “Electronic Structure Theory and Applications to Chemical Kinetics” (CHEMENG 444/ENERGY 256) from the Department of Chemical Engineering and the Department of Energy Resources Engineering at Stanford University. CT, KL, JW, and JKN designed the project. CT, KL, JSY, HA, LDC, CD, TG, CG, TJ, CK, AL, XL, BL, RM, JHM, LP, AS, JW, MW, MY, ZJZ carried out the calculations and performed the analysis.